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Correlation as a determinant of configurational entropy in supramolecular and protein systems.

Authors
Fenley-AT; Killian-BJ; Hnizdo-V; Fedorowicz-A; Sharp-DS; Gilson-MK
Source
J Phys Chem B 2014 Jun; 118(24):6447-6455
NIOSHTIC No.
20044594
Abstract
For biomolecules in solution, changes in configurational entropy are thought to contribute substantially to the free energies of processes like binding and conformational change. In principle, the configurational entropy can be strongly affected by pairwise and higher-order correlations among conformational degrees of freedom. However, the literature offers mixed perspectives regarding the contributions that changes in correlations make to changes in configurational entropy for such processes. Here we take advantage of powerful techniques for simulation and entropy analysis to carry out rigorous in silico studies of correlation in binding and conformational changes. In particular, we apply information-theoretic expansions of the configurational entropy to well-sampled molecular dynamics simulations of a model host-guest system and the protein bovine pancreatic trypsin inhibitor. The results bear on the interpretation of NMR data, as they indicate that changes in correlation are important determinants of entropy changes for biologically relevant processes and that changes in correlation may either balance or reinforce changes in first-order entropy. The results also highlight the importance of main-chain torsions as contributors to changes in protein configurational entropy. As simulation techniques grow in power, the mathematical techniques used here will offer new opportunities to answer challenging questions about complex molecular systems.
Keywords
Molecular-structure; Molecular-biology; Proteins; Binding-energy
Contact
Vladimir Hnizdo, National Institute for Occupational Safety and Health, 1095 Willowdale Road, Morgantown, West Virginia 26505
CODEN
JPCBFK
Publication Date
20140619
Document Type
Journal Article
Email Address
hnizdo2044@gmail.com
Fiscal Year
2014
NTIS Accession No.
NTIS Price
Identifying No.
Contract-212-2010-M33277; M062014
Issue of Publication
24
ISSN
1089-5647
NIOSH Division
HELD
Source Name
Journal of Physical Chemistry B
State
CA; FL; WV
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